Calanquinone A
PubChem CID: 25195268
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| Compound Synonyms | CALANQUINONE A, 5-hydroxy-3,6,7-trimethoxyphenanthrene-1,4-dione, CHEMBL468863 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-hydroxy-3,6,7-trimethoxyphenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSUYXMUVFIRPDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.217 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.2 |
| Compound Name | Calanquinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.468455730434783 |
| Inchi | InChI=1S/C17H14O6/c1-21-11-7-10(18)9-5-4-8-6-12(22-2)17(23-3)16(20)13(8)14(9)15(11)19/h4-7,20H,1-3H3 |
| Smiles | COC1=CC(=O)C2=C(C1=O)C3=C(C(=C(C=C3C=C2)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calanthe Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all